sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate

C20H29NaO5 — CID 171042279

IUPACsodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
SMILESCC[C@@H](O)/C=C/C=C/C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H30O5.Na/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25;/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25);/q;+1/p-1/b4-3+,9-5+,11-8+,12-6+,13-7+;/t17-,18+,19-;/m1./s1
InChIKeyWUXDCPCRUFHVSO-XHPYLENKSA-M
MW372.44 g/mol
LogP-1.43
Rot. Bonds13

About sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate

sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate (PubChem CID 171042279) has the molecular formula C20H29NaO5 and a molecular weight of 372.44 g/mol. Its IUPAC name is sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate.

Molecular Properties

Compound Namesodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
PubChem CID171042279
Molecular FormulaC20H29NaO5
Molecular Weight372.44 g/mol
Exact Mass372.19
IUPAC Namesodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
SMILESCC[C@@H](O)/C=C/C=C/C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H30O5.Na/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25;/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25);/q;+1/p-1/b4-3+,9-5+,11-8+,12-6+,13-7+;/t17-,18+,19-;/m1./s1
InChIKeyWUXDCPCRUFHVSO-XHPYLENKSA-M
XLogP-1.43
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5R,6E,8Z,10E,12S,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
CID 131769819
7,13,20-trihydroxydocosa-8,10,14,16,18-pentaenoic acid
CID 162821627
propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
CID 53308912
(7Z,9Z,12Z,14E)-6-hydroxy-16-methyloctadeca-7,9,12,14-tetraenoate
CID 161329194
sodium (5Z,8Z,11Z,13E)-15-hydroxynonadeca-5,8,11,13-tetraenoate
CID 23694179
sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310855
(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
CID 71665428
(5S,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienoate
CID 122164872
(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate
CID 59755726
(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
CID 87523165
magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
CID 161064302
(4Z,7Z,10Z,12E,14S,16Z,18E,20S)-14,20-dihydroxydocosa-4,7,10,12,16,18-hexaenoic acid
CID 102313472

Frequently Asked Questions

What is the IUPAC name of sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate?
The IUPAC name of sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate (CID 171042279) is sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate.
What is the SMILES notation for sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate?
The canonical SMILES for sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate is CC[C@@H](O)/C=C/C=C/C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate?
The InChIKey is WUXDCPCRUFHVSO-XHPYLENKSA-M. The full InChI is InChI=1S/C20H30O5.Na/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25;/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25);/q;+1/p-1/b4-3+,9-5+,11-8+,12-6+,13-7+;/t17-,18+,19-;/m1./s1.
What are the key properties of sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate?
sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate has a molecular weight of 372.44 g/mol, XLogP of -1.43, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate is sourced from PubChem (CID 171042279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).